Crystallography Open Database

Information card for entry 4088935

Preview

Coordinates	4088935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H57 Cl2 I2 P4 Re
Calculated formula	C66 H57 Cl2 I2 P4 Re
SMILES	[Re]12(I)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)#CC=C(c1ccccc1)c1ccccc1.[I-].C(Cl)Cl
Title of publication	Synthesis of Rhenium Vinylidene and Carbyne Complexes from Reactions of [Re(dppm)3]I with Terminal Alkynes and Alkynols
Authors of publication	Chan, Ka Wing; Bai, Wei; Lee, Kui Fun; Lee, Ka-Ho; Sung, Herman H. Y.; Williams, Ian D.; Lin, Zhenyang; Jia, Guochen
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	20
Pages of publication	3520
a	11.59913 ± 0.00008 Å
b	25.23414 ± 0.00016 Å
c	20.75974 ± 0.00011 Å
α	90°
β	103.79 ± 0.0006°
γ	90°
Cell volume	5901.1 ± 0.07 Å³
Cell temperature	99.9 ± 0.3 K
Ambient diffraction temperature	99.9 ± 0.3 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237892 (current)	2019-11-24	cif/ Adding structures of 4088933, 4088934, 4088935, 4088936 via cif-deposit CGI script.	4088935.cif